(E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid

C14H14ClNO4 — CID 43325009

IUPAC(E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCNC(=O)COc1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H14ClNO4/c1-2-7-16-13(17)9-20-12-5-4-11(15)8-10(12)3-6-14(18)19/h2-6,8H,1,7,9H2,(H,16,17)(H,18,19)/b6-3+
InChIKeyFNYUZMRTNVIUFC-ZZXKWVIFSA-N
MW295.72 g/mol
LogP2.12
Rot. Bonds7

About (E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 43325009) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID43325009
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name(E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCNC(=O)COc1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H14ClNO4/c1-2-7-16-13(17)9-20-12-5-4-11(15)8-10(12)3-6-14(18)19/h2-6,8H,1,7,9H2,(H,16,17)(H,18,19)/b6-3+
InChIKeyFNYUZMRTNVIUFC-ZZXKWVIFSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-chloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43142029
(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid
CID 43324972
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-enylacetamide
CID 60879262
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylacetamide
CID 60881072
3-chloro-4-[2-oxo-2-(prop-2-enylamino)ethoxy]benzoic acid
CID 45303892
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
2-[2-(2-aminobutyl)-4-chlorophenoxy]-N-prop-2-enylacetamide
CID 60906880
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 43267848
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid (CID 43325009) is (E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid is C=CCNC(=O)COc1ccc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is FNYUZMRTNVIUFC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-2-7-16-13(17)9-20-12-5-4-11(15)8-10(12)3-6-14(18)19/h2-6,8H,1,7,9H2,(H,16,17)(H,18,19)/b6-3+.
What are the key properties of (E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 295.72 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43325009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).